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NANOSIN-ZINC04644909

 MMsINC code: MMs02208660
Type: Neutral
Formula: C18H28N2O8
SMILES:   O1C(CO)C(O)C(O)CC1Nc1ccc(NC2OC(CO)C(O)C(O)C2)cc1
InChI:   InChI=1/C18H28N2O8/c21-7-13-17(25)11(23)5-15(27-13)19-9-1-2-10(4-3-9)20-16-6-12(24)18(26)14(8-22)28-16/h1-4,11-26H,5-8H2/t11-,12+,13-,14-,15-,16-,17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.428 g/mol  logS: -0.51052  SlogP: -1.8314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115175  Sterimol/B1: 4.01076  Sterimol/B2: 4.65439  Sterimol/B3: 5.35323
  Sterimol/B4: 5.74663  Sterimol/L: 17.7568 
 
 Surface and Volume Properties
  Accessible surface: 675.859  Positive charged surface: 511.188  Negative charged surface: 164.671  Volume: 360.5
  Hydrophobic surface: 368.865  Hydrophilic surface: 306.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.